Geometry & MOs

Info

ID:

82541

PubChem CID:

49856157

Reduced:

BN3O5C31H42 (1)

Stoich.:

AB3C5D31E42 (1)

Weight, g/mol:

547.321752

ΔHf, kcal/mol:

-249.74

Dipole, Da:

9.93

IP(EA), eV:

 -9.14(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-(3-methoxyphenyl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)CC(C4=CC=CC=C4OC)NC(=O)C5=CN=CC=C5

DOS

IR

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